methyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate

C12H9NO4S — CID 606005

IUPACmethyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2NC(=O)SC2=O)cc1
InChIInChI=1S/C12H9NO4S/c1-17-10(14)8-4-2-7(3-5-8)6-9-11(15)18-12(16)13-9/h2-6H,1H3,(H,13,16)
InChIKeyNJLRLIPJSBHNNV-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.80
Rot. Bonds2

About methyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate

methyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate (PubChem CID 606005) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is methyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate
PubChem CID606005
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Namemethyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2NC(=O)SC2=O)cc1
InChIInChI=1S/C12H9NO4S/c1-17-10(14)8-4-2-7(3-5-8)6-9-11(15)18-12(16)13-9/h2-6H,1H3,(H,13,16)
InChIKeyNJLRLIPJSBHNNV-UHFFFAOYSA-N
XLogP1.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate (CID 606005) is methyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate is COC(=O)c1ccc(C=C2NC(=O)SC2=O)cc1.
What is the InChIKey of methyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate?
The InChIKey is NJLRLIPJSBHNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S/c1-17-10(14)8-4-2-7(3-5-8)6-9-11(15)18-12(16)13-9/h2-6H,1H3,(H,13,16).
What are the key properties of methyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate?
methyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate has a molecular weight of 263.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]benzoate is sourced from PubChem (CID 606005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).